1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid

C10H10BrN3O4 — CID 113312185

IUPAC1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H10BrN3O4/c11-6-3-7(14(17)18)8(12-4-6)13-5-10(1-2-10)9(15)16/h3-4H,1-2,5H2,(H,12,13)(H,15,16)
InChIKeyMMJGJPHYJCRXFV-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.03
Rot. Bonds5

About 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312185) has the molecular formula C10H10BrN3O4 and a molecular weight of 316.11 g/mol. Its IUPAC name is 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113312185
Molecular FormulaC10H10BrN3O4
Molecular Weight316.11 g/mol
Exact Mass314.99
IUPAC Name1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H10BrN3O4/c11-6-3-7(14(17)18)8(12-4-6)13-5-10(1-2-10)9(15)16/h3-4H,1-2,5H2,(H,12,13)(H,15,16)
InChIKeyMMJGJPHYJCRXFV-UHFFFAOYSA-N
XLogP2.03
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433261
5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine
CID 80708827
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
CID 114285521
3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64888507
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155
1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312206
5-bromo-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 61229223
1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450491
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115698431
1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445700

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 113312185) is 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNc2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MMJGJPHYJCRXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O4/c11-6-3-7(14(17)18)8(12-4-6)13-5-10(1-2-10)9(15)16/h3-4H,1-2,5H2,(H,12,13)(H,15,16).
What are the key properties of 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 316.11 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).